Hello-QM/catgo-LRG - Seite 2

nrr-overpotential

Use when the user asks about NRR (nitrogen reduction reaction), ammonia synthesis, N2 fixation, or the electrochemical reduction of N2 to NH3 on a catalyst surface.

Quellsprache: Englisch

oer-overpotential

Use when the user asks about OER (oxygen evolution reaction) overpotential, water oxidation catalysis, or the 4-electron water splitting pathway on a surface catalyst.

Quellsprache: Englisch

openbabel

Convert molecular file formats using Open Babel. Handles SMILES, mol2, sdf, pdb, xyz, cif, and 100+ other formats. Also performs 3D coordinate generation and hydrogen addition.

Quellsprache: Englisch

orca-freq

ORCA frequency calculation. Computes vibrational frequencies, IR intensities, zero-point energy, and thermochemistry at specified temperature/pressure.

Quellsprache: Englisch

neb-ts

ORCA NEB-TS transition state search. Requires reactant and product structures. Handles NEB parameters, image count, and CI-NEB settings.

Quellsprache: Englisch

orca-opt

ORCA geometry optimization. Handles method/basis selection, dispersion corrections, solvent models, and convergence settings.

Quellsprache: Englisch

orca-uv-vis

Generate ORCA input files for TD-DFT UV-Vis calculations and parse/plot the resulting absorption spectrum. Use when the user asks about UV-Vis spectra, absorption spectra, TD-DFT calculations, excited state calculations in ORCA, or wants to plot results from…

Quellsprache: Englisch

packmol

Generate initial configurations for molecular simulations using Packmol. Build liquid boxes, mixtures, solutions, and solvated systems by packing molecules into a defined region.

Quellsprache: Englisch

phonopy

Run phonon calculations using Phonopy. Computes phonon band structures, density of states, thermal properties, and checks dynamical stability. Works with VASP, QE, ABINIT, and other DFT codes as the force calculator.

Quellsprache: Englisch

quantum-espresso

Generate and manage Quantum ESPRESSO (pw.x) DFT calculations. Use when the user requests QE, Quantum ESPRESSO, pw.x, or plane-wave pseudopotential calculations outside VASP.

Quellsprache: Englisch

rdkit

Use RDKit for molecular conformer generation, SMILES/InChI handling, molecular descriptors, fingerprints, and substructure searching. Python-based toolkit.

Quellsprache: Englisch

reacnetgenerator

Extract and visualize reaction networks from reactive MD trajectories using ReacNetGenerator. Use after ReaxFF or ab initio MD simulations to identify reaction pathways, species, and kinetics.

Quellsprache: Englisch

siesta

Generate and manage SIESTA DFT calculations. Use when the user requests SIESTA, numeric atomic orbital (NAO) DFT, or linear-scaling DFT for large systems.

Quellsprache: Englisch

adsorbate-placement

Use when the user asks to place an adsorbate molecule on a surface, find adsorption sites, or set up a surface+adsorbate model for DFT.

Quellsprache: Englisch

defect-generation

Use when the user asks to create point defects such as vacancies, substitutional defects, or interstitial atoms in a crystal structure.

Quellsprache: Englisch

substitutional-doping

Use when the user asks to dope a material, substitute one element for another, create alloy surfaces, or introduce heteroatoms into a structure.

Quellsprache: Englisch

structure-fetch

Fetch crystal structures from Materials Project/OPTIMADE databases and molecules from PubChem. Search, select, and load structures into the CatGO viewer.

Quellsprache: Englisch

heterostructure

Use when the user asks to build a heterostructure, interface, van der Waals stack, substrate-film system, or lattice-matched bilayer from two different materials.

Quellsprache: Englisch

intercalation

Use when the user asks to intercalate atoms or ions between layers, insert lithium into a cathode, or place species in interlayer gaps of a layered material.

Quellsprache: Englisch

moire-superlattice

Use when the user asks to create a moire pattern, twisted bilayer structure, magic angle graphene, or any twisted 2D heterostructure.

Quellsprache: Englisch

nanotube-generation

Use when the user asks to build a nanotube, roll up a 2D sheet into a tube, create a carbon nanotube (CNT), boron nitride nanotube (BNNT), or specify chiral indices (n, m).

Quellsprache: Englisch

slab-generation

Use when the user asks to generate a surface slab from a bulk crystal, specifying Miller indices, number of layers, vacuum thickness, or supercell size.

Quellsprache: Englisch

strain-deformation

Use when the user asks to apply strain, deformation, lattice distortion, or mechanical loading to a periodic structure (uniaxial, biaxial, hydrostatic, or shear).

Quellsprache: Englisch

combinatorial-substitution

Use when the user asks for systematic element substitution, combinatorial materials screening, high-throughput composition search, or multi-site replacement across different element groups.

Quellsprache: Englisch

convergence-issues

Diagnose and fix SCF and ionic convergence failures in VASP and ORCA. Covers ALGO, mixing parameters, ISMEAR, NELM, EDIFFG, NSW, and IBRION settings.

Quellsprache: Englisch

vasp-errors

Diagnose and fix common VASP errors including ZBRENT, BRMIX, EDDDAV, VERY BAD NEWS, POTCAR mismatch, and memory errors.

Quellsprache: Englisch

workflow-errors

Diagnose and fix CatGo workflow engine errors including HPC connection failures, missing POTCARs, stuck tasks, and REMOTE_ERROR states.

Quellsprache: Englisch

vasp-band

VASP band structure calculation. Two-step workflow with SCF charge density followed by non-SCF band calculation along high-symmetry k-path.

Quellsprache: Englisch

vasp-dos

Density of states (DOS) workflow in VASP. Three-step process for accurate total and projected DOS, d-band center analysis.

Quellsprache: Englisch

vasp-freq

VASP vibrational frequency calculation. Compute ZPE and thermodynamic corrections. Handles frozen atoms for slab systems with multiple freeze modes.

Quellsprache: Englisch

vasp-md

Ab initio molecular dynamics (AIMD) with VASP. NVT/NVE ensembles, temperature control, trajectory analysis.

Quellsprache: Englisch

vasp-relax

VASP geometry optimization (relaxation). Handles bulk, slab, and adsorbate-on-slab scenarios with correct ISIF, frozen layers, and convergence settings.

Quellsprache: Englisch

vasp-static

VASP single-point energy calculation. Used standalone, as a pre-step for DOS/band structure, or to evaluate energy at a fixed geometry.

Quellsprache: Englisch

volcano-plot

Use when the user asks about volcano plots, catalyst screening, activity descriptors, Sabatier principle, or comparing catalyst performance across a descriptor space.

Quellsprache: Englisch

catgo

CatGO materials science assistant. Manipulate crystal structures, build nanostructures, generate DFT/MD inputs, and analyze electronic/vibrational properties via CatGO MCP tools.

Quellsprache: Englisch

mace-ni-benchmark

Use when the user asks to reproduce the Kreitz 2021 Ni surface benchmark, run the MACE Ni benchmark, or compare a machine-learning potential (MACE, CHGNet, M3GNet) against DFT-D3 surface-science references. Invokes the "UMA Catalysis Tutorial" preset…

Quellsprache: Englisch

analysis-router

Use when the user asks to analyze computational results: Gibbs free energy, OER/HER/CO2RR overpotentials, adsorption energy, convergence tests, DOS/d-band analysis, or Bader charge analysis.

Quellsprache: Englisch

data-router

Route data processing requests to the appropriate tool. Covers format conversion (dpdata, OpenBabel), structure packing (Packmol), and data manipulation.

Quellsprache: Englisch

deepmd-router

Route DeePMD-kit requests to training or inference sub-skills. Use when the user requests machine learning potentials, DeePMD, DPA-3, DP models, or MLIP training.

Quellsprache: Englisch

lammps-router

Route LAMMPS molecular dynamics requests to force-field-specific sub-skills. Use when the user requests LAMMPS with a specific potential type (DeePMD, ReaxFF).

Quellsprache: Englisch